11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C25H18F2N6O3 — CID 72947799

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ncc4c3N(c3cccc4cccnc34)C2=O)c1F
InChIInChI=1S/C25H18F2N6O3/c1-35-17-9-18(36-2)20(27)23(19(17)26)32-12-14-10-29-24-15(11-30-31-24)22(14)33(25(32)34)16-7-3-5-13-6-4-8-28-21(13)16/h3-11H,12H2,1-2H3,(H,29,30,31)
InChIKeyOYQGOKABPKUIMF-UHFFFAOYSA-N
MW488.45 g/mol
LogP5.08
Rot. Bonds4

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72947799) has the molecular formula C25H18F2N6O3 and a molecular weight of 488.45 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72947799
Molecular FormulaC25H18F2N6O3
Molecular Weight488.45 g/mol
Exact Mass488.14
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ncc4c3N(c3cccc4cccnc34)C2=O)c1F
InChIInChI=1S/C25H18F2N6O3/c1-35-17-9-18(36-2)20(27)23(19(17)26)32-12-14-10-29-24-15(11-30-31-24)22(14)33(25(32)34)16-7-3-5-13-6-4-8-28-21(13)16/h3-11H,12H2,1-2H3,(H,29,30,31)
InChIKeyOYQGOKABPKUIMF-UHFFFAOYSA-N
XLogP5.08
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72947799) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ncc4c3N(c3cccc4cccnc34)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is OYQGOKABPKUIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O3/c1-35-17-9-18(36-2)20(27)23(19(17)26)32-12-14-10-29-24-15(11-30-31-24)22(14)33(25(32)34)16-7-3-5-13-6-4-8-28-21(13)16/h3-11H,12H2,1-2H3,(H,29,30,31).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 488.45 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-quinolin-8-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 72947799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).